Compound Detail
CHEMBL178280
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CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2noc(C)n2)c1=O
Basic Information
| ChEMBL ID | CHEMBL178280 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBXOCZFAWPHIJQ-ZENAZSQFSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
1.96
ALogP
11
HBA
3
HBD
169.3
PSA (Ų)
0.28
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.09
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NT2 | IC50 | = | 8.06 | nM | 8.09 | Inhibitory concentration against camptothecin induced apoptosis in neuronal prec... | 15686936 |
| Caspase-3 | IC50 | = | 72.0 | nM | 7.14 | Inhibitory concentration against recombinant human caspase-3 in neuronal precurs... | 15686936 |
| Caspase-1 | IC50 | = | 1080.0 | nM | 5.97 | Inhibitory concentration against recombinant human caspase-1 in neuronal precurs... | 15686936 |
| Caspase-8 | IC50 | = | 7560.0 | nM | 5.12 | Inhibitory concentration against recombinant human caspase-8 in neuronal precurs... | 15686936 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15686936 | 10.1016/j.bmcl.2004.12.006 | Caspase-1 | 1 |
| 15686936 | 10.1016/j.bmcl.2004.12.006 | Caspase-3 | 1 |
| 15686936 | 10.1016/j.bmcl.2004.12.006 | Caspase-7 | 1 |
| 15686936 | 10.1016/j.bmcl.2004.12.006 | Caspase-8 | 1 |
| 15686936 | 10.1016/j.bmcl.2004.12.006 | NT2 | 1 |
Data from ChEMBL 36 via Core Engine